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A diffusion Monte Carlo algorithm with very small time-step errors

J. Chem. Phys. 99, 2865 (1993); doi:10.1063/1.465195

Issue Date: 15 August 1993

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C. J. Umrigar
Cornell Theory Center and Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853

M. P. Nightingale
Department of Physics, University of Rhode Island, Kingston, Rhode Island 02881

K. J. Runge
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551
We propose modifications to the simple diffusion Monte Carlo algorithm that greatly reduce the time-step error. The improved algorithm has a time-step error smaller by a factor of 70 to 300 in the energy of Be, Li2 and Ne. For other observables the improvement is yet larger. The effective time step possible with the improved algorithm is typically a factor of a few hundred larger than the time step used in domain Green function Monte Carlo. We also present an optimized 109 parameter trial wave function for Be which, used in combination with our algorithm, yields an exceedingly accurate ground state energy. A simple solution to the population control bias in diffusion Monte Carlo is also discussed. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 25 January 1993; accepted 15 April 1993
Permalink: http://link.aip.org/link/?JCPSA6/99/2865/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Lr
    Electronic structure of atoms and molecules: theory Specific calculations and results Statistical model calculations (ThomasFermi and ThomasFermiDirac models)
  • YEAR: 1993

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (48)
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